[Wien] how to choose the band indices in init_w2w of a parallel spin-polarized calculation

[Rubel, Oleg]

I would suggest starting by plotting the band structure and deciding which energy window you would like to get wannierized. For example, if we are describing sp3 bonding in GaAs or Si and would like to model the valence and conduction band, then I would ask for 4xN Wannier functions (4=1s+3p, N=number of atoms in the primitive cell).

Oleg

> On Apr 7, 2024, at 4:37 PM, 夏宇阳 <harriron at sjtu.edu.cn> wrote:
> 
> Caution: External email.
> 
> 
> Dear all,
> i am doing the MLWF calculation of KFe2As2. and i wonder know how to set band indices.
> Here are the band data(They have two parts):
> spin up:
>       TEMP.-SMEARING WITH    0.00200 Ry
>          -S / Kb           =  -1.23098122
>          -(T*S)/2          =  -0.00061549
>          Chem Pot          =   0.21595875
>         Bandranges (emin - emax) and occupancy:
> :BAN00138: 138    0.106226    0.203958  0.99998232
> :BAN00139: 139    0.109999    0.204162  0.99998040
> :BAN00140: 140    0.110964    0.207976  0.99987160
> :BAN00141: 141    0.124619    0.222401  0.94618996
> :BAN00142: 142    0.124620    0.224598  0.92998833
> :BAN00143: 143    0.128098    0.237002  0.49531848
> :BAN00144: 144    0.128098    0.244802  0.36415663
> :BAN00145: 145    0.139946    0.256809  0.31798703
> :BAN00146: 146    0.139954    0.268867  0.26439317
> :BAN00147: 147    0.141006    0.275217  0.20029264
> :BAN00148: 148    0.141194    0.280018  0.15643532
> :BAN00149: 149    0.244234    0.323306  0.00000001
> :BAN00150: 150    0.246671    0.323513  0.00000000
> :BAN00151: 151    0.258618    0.361356  0.00000000
> :BAN00152: 152    0.258656    0.363918  0.00000000
> :BAN00153: 153    0.270297    0.388945  0.00000000
>        Energy to separate low and high energystates:   -0.22906
> 
> 
> :NOE  : NUMBER OF ELECTRONS          =  277.000
> 
> spin down:
>  TEMP.-SMEARING WITH    0.00200 Ry
>          -S / Kb           =  -1.23098122
>          -(T*S)/2          =  -0.00061549
>          Chem Pot          =   0.21595875
>         Bandranges (emin - emax) and occupancy:
> :BAN00128: 128    0.105987    0.189245  0.99999992
> :BAN00129: 129    0.106350    0.200158  0.99998569
> :BAN00130: 130    0.107901    0.202819  0.99994998
> :BAN00131: 131    0.114525    0.214050  0.99489891
> :BAN00132: 132    0.114606    0.233903  0.93938606
> :BAN00133: 133    0.186973    0.246794  0.28420547
> :BAN00134: 134    0.187052    0.259525  0.27635539
> :BAN00135: 135    0.194297    0.277080  0.21643727
> :BAN00136: 136    0.194370    0.278194  0.21300873
> :BAN00137: 137    0.197238    0.280269  0.12860379
> :BAN00138: 138    0.197240    0.282380  0.12735150
> :BAN00139: 139    0.203994    0.282578  0.07262851
> :BAN00140: 140    0.203995    0.283249  0.07261446
> :BAN00141: 141    0.244330    0.285107  0.00000002
> :BAN00142: 142    0.244335    0.288372  0.00000002
> :BAN00143: 143    0.245403    0.298816  0.00000001
>        Energy to separate low and high energystates:   -0.22073
> 
> 
> :NOE  : NUMBER OF ELECTRONS          =  277.000
> 
> Looking for your reply
> 
> With regards!
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